(E)-oct-2-enedioate

C8H10O4-2 — CID 22622865

IUPAC(E)-oct-2-enedioate
SMILESO=C([O-])/C=C/CCCCC(=O)[O-]
InChIInChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/p-2/b5-3+
InChIKeyBNTPVRGYUHJFHN-HWKANZROSA-L
MW170.16 g/mol
LogP-1.40
Rot. Bonds6

About (E)-oct-2-enedioate

(E)-oct-2-enedioate (PubChem CID 22622865) has the molecular formula C8H10O4-2 and a molecular weight of 170.16 g/mol. Its IUPAC name is (E)-oct-2-enedioate.

Molecular Properties

Compound Name(E)-oct-2-enedioate
PubChem CID22622865
Molecular FormulaC8H10O4-2
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(E)-oct-2-enedioate
SMILESO=C([O-])/C=C/CCCCC(=O)[O-]
InChIInChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/p-2/b5-3+
InChIKeyBNTPVRGYUHJFHN-HWKANZROSA-L
XLogP-1.40
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioate;hexanedioate
CID 86743702
neodymium(3+);tris(oct-2-enoate)
CID 158634826
lanthanum(3+);tris((Z)-tetradec-9-enoate)
CID 158310142
tetrakis(bis(2-methoxyethyl)azanium);decanedioate;decanoate;non-2-enoate
CID 143118942
lead(2+);bis(undec-2-enoate)
CID 87254257
lithium nonadec-2-enoate
CID 139791513
(E)-triacont-15-enoate
CID 59800253
(E)-octadec-13-enoate
CID 19042742
azanium dec-2-enoate
CID 162335967
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
manganese(2+);bis(undec-2-enoate)
CID 89315247
magnesium bis(dec-2-enoate)
CID 159853408

Frequently Asked Questions

What is the IUPAC name of (E)-oct-2-enedioate?
The IUPAC name of (E)-oct-2-enedioate (CID 22622865) is (E)-oct-2-enedioate.
What is the SMILES notation for (E)-oct-2-enedioate?
The canonical SMILES for (E)-oct-2-enedioate is O=C([O-])/C=C/CCCCC(=O)[O-].
What is the InChIKey of (E)-oct-2-enedioate?
The InChIKey is BNTPVRGYUHJFHN-HWKANZROSA-L. The full InChI is InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/p-2/b5-3+.
What are the key properties of (E)-oct-2-enedioate?
(E)-oct-2-enedioate has a molecular weight of 170.16 g/mol, XLogP of -1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-oct-2-enedioate is sourced from PubChem (CID 22622865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).